3-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 612919
• Molecular Formular: C11H12BrNO4S
• Molecular Mass: 334.18628
• Monoisotopic Mass: 332.96704087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)N1CCCC1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H12BrNO4S/c12-9-5-8(11(14)15)6-10(7-9)18(16,17)13-3-1-2-4-13/h5-7H,1-4H2,(H,14,15)
• InChIKey: GMUQIFXIMNJGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-bromo-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.05
• LOG S: -4.24
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 70.4293 cm^3
• Polarizability: 27.60865 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6018827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034779977
• LogD (pH = 7.4): -1.4836199
• Log P: 1.8587617